- InChI
- InChI=1S/C17H17NO4/c1-2-3-4-13-5-7-14(8-6-13)17(19)22-16-11-9-15(10-12-16)18(20)21/h5-12H,2-4H2,1H3
- InChI Key
- VVCMTMMBNVKTTG-UHFFFAOYSA-N
- Formula
- C17H17NO4
- SMILES
-
CCCCc1ccc(C(=O)Oc2ccc([N+](=O)
[O-])cc2)cc1 - Molecular Weight1
- 299.32
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8591 | Relay (1.0) Calculated Property | |
| ΔfG° | 99.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -256.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.157 | Crippen Calculated Property | |
| McVol | 227.730 | ml/mol | McGowan Calculated Property |
| Pc | 2143.35 | kPa | Joback Calculated Property |
| Inp | [2526.00; 2526.00] |
|
|
| Inp | 2526.00 | NIST | |
| Inp | 2526.00 | NIST | |
| Tboil | 647.72 | K | Relay (1.0) Calculated Property |
| Tc | 927.70 | K | Relay (1.0) Calculated Property |
| Tfus | 334.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.815 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [673.21; 732.29] | J/mol×K | [879.81; 1127.16] |
|
| Cp,gas | 673.21 | J/mol×K | 879.81 | Joback Calculated Property |
| Cp,gas | 685.98 | J/mol×K | 921.04 | Joback Calculated Property |
| Cp,gas | 697.49 | J/mol×K | 962.26 | Joback Calculated Property |
| Cp,gas | 707.82 | J/mol×K | 1003.49 | Joback Calculated Property |
| Cp,gas | 717.02 | J/mol×K | 1044.71 | Joback Calculated Property |
| Cp,gas | 725.16 | J/mol×K | 1085.94 | Joback Calculated Property |
| Cp,gas | 732.29 | J/mol×K | 1127.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, 4-nitrophenyl ester.
Sources
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